logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC06542037

 MMsINC code: MMs01669471
Type: Neutral
Formula: C22H25N2O3+
SMILES:   O1CCOc2c1cc(NC(=O)C([NH+]1CCC(=CC1)c1ccccc1)C)cc2
InChI:   InChI=1/C22H24N2O3/c1-16(24-11-9-18(10-12-24)17-5-3-2-4-6-17)22(25)23-19-7-8-20-21(15-19)27-14-13-26-20/h2-9,15-16H,10-14H2,1H3,(H,23,25)/p+1/t16-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=85.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.35135  SlogP: 2.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427673  Sterimol/B1: 2.14891  Sterimol/B2: 3.2639  Sterimol/B3: 4.06844
  Sterimol/B4: 7.34125  Sterimol/L: 20.9313 
 
 Surface and Volume Properties
  Accessible surface: 651.5  Positive charged surface: 445.96  Negative charged surface: 205.54  Volume: 366.5
  Hydrophobic surface: 558.301  Hydrophilic surface: 93.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01669472
ENAMINE-ZINC06542037